Note: windows may need manually resizing. Also, use the Help buttons within each window (equivalent to the pink '?' symbol on the TOC)
CML created from a JCAMP file (see demo under The MIME examples).
The TOC shows a MOL which contains an XLIST container. If you open this up (click on the right pink square) you will see it contains another XLIST (Spectrum), and a set of JCAMP parameters (JCAMP labels and Local Parameters). Open these up (although there wasn't much interesteing information in the original file). Motice how if you descend to "JCAMP labels | HEADERINFORMATION | DATATYPE " and open up the yellow 's' icon you will find the value 'MASS SPECTRUM'. (Clicking on this closes it).
To display the spectrum, click on the zigzag icon. This will bring up a new window "Spectrum" (an XLIST) in which the spectrum is plotted. This is done with a very general graph-plotting program, which isn't specific for spectra, so some of the annotations are not customised. This graph tool supports zooming, so drag out an area (containing some peaks) with the mouse and release. The window will be rescaled. (The window can also be resized and the spectrum scrolled). (This spectrum is for the same molecule as in the MDL molfile example so you can compare the spectra.)Back to CML file index